Category

Published on

17 Mar 2015

Abstract

In classical MD simulation, Newton's equations of motion are integrated numerically. The REBO-MD code uses a third order Nordsieck predictor corrector algorism. Short range interaction forces are calculated using the reactive empirical bond order (REBO) potential. Unlike molecular mechanics models, this potential can predict new bond formation and bond breaking. Therefore it is very suitable for simulation of polyatomic ion deposition and surface modification. It has been successfully used to obtain insight into various processes such as molecular-surface collisions, cluster-surface impacts, and the chemical vapor deposition of diamond. Long-range van der Waals interactions are also included through a Lennard-Jones potential that is active only at a distances greater than the covalent bond length.